6-bromo-3-(4-ethoxybut-1-en-2-yl)-N-[2-(1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrazin-8-amine

C22H24BrN5O — CID 140928931

About 6-bromo-3-(4-ethoxybut-1-en-2-yl)-N-[2-(1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrazin-8-amine

6-bromo-3-(4-ethoxybut-1-en-2-yl)-N-[2-(1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrazin-8-amine (PubChem CID 140928931) has the molecular formula C22H24BrN5O and a molecular weight of 454.37 g/mol. Its IUPAC name is 6-bromo-3-(4-ethoxybut-1-en-2-yl)-N-[2-(1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrazin-8-amine.

Molecular Properties

• Compound Name: 6-bromo-3-(4-ethoxybut-1-en-2-yl)-N-[2-(1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrazin-8-amine
• PubChem CID: 140928931
• Molecular Formula: C22H24BrN5O
• Molecular Weight: 454.37 g/mol
• Exact Mass: 453.12
• IUPAC Name: 6-bromo-3-(4-ethoxybut-1-en-2-yl)-N-[2-(1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrazin-8-amine
• SMILES: C=C(CCOCC)c1cnc2c(NCCc3c[nH]c4ccccc34)nc(Br)cn12
• InChI: InChI=1S/C22H24BrN5O/c1-3-29-11-9-15(2)19-13-26-22-21(27-20(23)14-28(19)22)24-10-8-16-12-25-18-7-5-4-6-17(16)18/h4-7,12-14,25H,2-3,8-11H2,1H3,(H,24,27)
• InChIKey: CYPOERGMHRDJRE-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 67.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.37
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-ethoxybut-1-en-2-yl)-N-[2-(1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrazin-8-amine?

The IUPAC name of 6-bromo-3-(4-ethoxybut-1-en-2-yl)-N-[2-(1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrazin-8-amine (CID 140928931) is 6-bromo-3-(4-ethoxybut-1-en-2-yl)-N-[2-(1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrazin-8-amine.

What is the SMILES notation for 6-bromo-3-(4-ethoxybut-1-en-2-yl)-N-[2-(1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrazin-8-amine?

The canonical SMILES for 6-bromo-3-(4-ethoxybut-1-en-2-yl)-N-[2-(1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrazin-8-amine is C=C(CCOCC)c1cnc2c(NCCc3c[nH]c4ccccc34)nc(Br)cn12.

What is the InChIKey of 6-bromo-3-(4-ethoxybut-1-en-2-yl)-N-[2-(1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrazin-8-amine?

The InChIKey is CYPOERGMHRDJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrN5O/c1-3-29-11-9-15(2)19-13-26-22-21(27-20(23)14-28(19)22)24-10-8-16-12-25-18-7-5-4-6-17(16)18/h4-7,12-14,25H,2-3,8-11H2,1H3,(H,24,27).

What are the key properties of 6-bromo-3-(4-ethoxybut-1-en-2-yl)-N-[2-(1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrazin-8-amine?

6-bromo-3-(4-ethoxybut-1-en-2-yl)-N-[2-(1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrazin-8-amine has a molecular weight of 454.37 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-(4-ethoxybut-1-en-2-yl)-N-[2-(1H-indol-3-yl)ethyl]imidazo[1,2-a]pyrazin-8-amine is sourced from PubChem (CID 140928931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).